Topography of molecular scalar fields. I. Algorithm and Poincaré-Hopf relation

Journal of Chemical Physics

Volumn 119, Issue 10, 2003, Pages 5037-5043

  Balanarayan, P ^a   Gadre, Shridhar R ^a  

^a UNIVERSITY OF PUNE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ATOMS; ELECTRONIC DENSITY OF STATES; ELECTROSTATICS; MATHEMATICAL MODELS; MOLECULES; ORGANIC COMPOUNDS; SURFACE PROPERTIES;

EULER CHARACTERISTICS; ISOSURFACE; MOLECULAR SCALAR FIELDS; POINCARE-HOPF RELATION;

MOLECULAR PHYSICS;

EID: 0141592350     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1597652     Document Type: Article

References (25)

1. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Clarendon, Oxford, 1990).
2. S. R. Gadre, in Computational Chemistry: Reviews of Current Trends, edited by J. Lesczynski (World Scientific, Singapore, 2000), Vol. 4.
3. S. R. Gadre and R. N. Shirsat, in Electrostatics of Atoms and Molecules (Universities Press, Hyderabad, 2000).
4. S. R. Gadre and R. K. Pathak, J. Chem. Phys. 96, 1170 (1990).
5. S. R. Gadre and I. H. Shrivastava, J. Chem. Phys. 94, 4384 (1991).
6. Program SADDLE written by K. Laidig, (1989), based on the program written by Biegler-König and R. F. W. Bader.
7. Program BUBBLE written by P. Krug, McMaster University, Canada (1990).
8. P. L. A. Popelier, Comput. Phys. Commun. 93, 212 (1996)
9. program MORPHY98 written by P. L. A. Popelier with a contribution from R. G. A. Bone, UMIST, Manchester, England (1998).
10. P. L. A. Popelier, Chem. Phys. Lett. 228, 160 (1994).
11. N. O. J. Malcolm and P. L. A. Popelier, J. Comput. Chem. 24, 437 (2003)
12. P. L. A. Popelier, Coord. Chem. Rev. 197, 169 (2000).
13. Program UNIPROP, the molecular property calculation package developed at Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune; S. V. Bapat, R. N. Shirsat, and S. R. Gadre, Chem. Phys. Lett. 200, 373 (1992).
14. M. Leboeuf, A. M. Köster, K. Jug, and D. R. Salahub, J. Chem. Phys. 111, 4893 (1999).
15. J. R. Munkres, in Elements of Algebraic Topology (Addison-Wesley, New York 1984)
16. R. F. W. Bader, P. L. A. Popelier, and C. Chang, J. Mol. Struct.: THEOCHEM 255, 145 (1992).
17. W. E. Lorenson and H. E. Cline, Comput. Graph. 21, 163 (1987).
18. J. Simons, P. Jorgenson, H. Taylor, and J. Ozment, J. Phys. Chem. 87, 2745 (1983).
19. R. G. Parr and A. Berk, in Chemical Applications of Atomic and Molecular Electrostatic Potentials, edited by P. Politzer and D. G. Truhlar (Plenum, New York, 1981), pp. 51-62
20. S. R. Gadre and R. D. Bendaie, Chem. Phys. Lett. 30, 515 (1986).
21. Alex A. Granovsky, http://classic.chem.msu.su/gran/gamess/index.html; the package GAMESS
22. M. W. Schmidt, K. K. Baldridge, J. A. Boaz et al. J. Comput. Chem. 14, 1347 (1993).
23. UNIVIS-2000, the molecular properties visualization package: developed at Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune: A. C. Limaye and S. R. Gadre, Curr. Sci. (India) 80, 1296 (2001).
24. C. H. Suresh and S. R. Gadre, J. Org. Chem. 64, 2505 (1999).
25. L. Latos-Grazynski, E. Pacholska, P. J. Chmielewski, M. M. Olmstead, and A. L. Balch, Angew. Chem., Int. Ed. Engl. 34, 2252 (1995)